Related papers: DoNOF 2.0: A modern Open-Source Electronic Structu…
This paper introduces two new algorithms to accurately estimate the process noise covariance of a discrete-time Kalman filter online for robust orbit determination in the presence of dynamics model uncertainties. Common orbit determination…
Motivated by the large-scale nature of modern aerospace engineering simulations, this paper presents a detailed description of distributed Operator Inference (dOpInf), a recently developed parallel algorithm designed to efficiently…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
Multi-dimensional direct numerical simulation (DNS) of the Schr\"odinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices,…
Large spectroscopic surveys such as the Gaia-ESO Survey produce huge quantities of data. Automatic tools are necessary to efficiently handle this material. The measurement of equivalent widths in stellar spectra is traditionally done by…
In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate 3D cubes for various types of molecular…
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed for working with automated electronic…
Simflowny is an open platform which automatically generates parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support an extended set of families of models,…
Lidar odometry has attracted considerable attention as a robust localization method for autonomous robots operating in complex GNSS-denied environments. However, achieving reliable and efficient performance on heterogeneous platforms in…
Using a novel toy nautical navigation environment, we show that dynamic programming can be used when only incomplete information about a partially observed Markov decision process (POMDP) is known. By incorporating uncertainty into our…
Efficient and accurate extraction of key information from 2D engineering drawings is essential for advancing digital manufacturing workflows. Such information includes geometric dimensioning and tolerancing (GD&T), measures, material…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
orbitize! is an open-source, object-oriented software package for fitting the orbits of directly-imaged objects. It packages the Orbits for the Impatient (OFTI) algorithm and a parallel-tempered Markov Chain Monte Carlo (MCMC) algorithm…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
Astronomical software is now a fact of daily life for all hands-on members of our community. Purpose-built software for data reduction and modeling tasks becomes ever more critical as we handle larger amounts of data and simulations.…